methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate

C19H20N4O2S — CID 47058656

IUPACmethyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(-c2ccccn2)n1-c1ccc(C)cc1C
InChIInChI=1S/C19H20N4O2S/c1-13-7-8-16(14(2)12-13)23-18(15-6-4-5-10-20-15)21-22-19(23)26-11-9-17(24)25-3/h4-8,10,12H,9,11H2,1-3H3
InChIKeyRKTPWXZFFFVEFZ-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.60
Rot. Bonds6

About methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate

methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 47058656) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID47058656
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Namemethyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(-c2ccccn2)n1-c1ccc(C)cc1C
InChIInChI=1S/C19H20N4O2S/c1-13-7-8-16(14(2)12-13)23-18(15-6-4-5-10-20-15)21-22-19(23)26-11-9-17(24)25-3/h4-8,10,12H,9,11H2,1-3H3
InChIKeyRKTPWXZFFFVEFZ-UHFFFAOYSA-N
XLogP3.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 43813046
2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 47058654
N-(2,6-dichlorophenyl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 60518272
2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60518357
2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 47058657
2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 55867710
N-tert-butyl-2-[[4-(2,5-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456270
2-[[4-(2,5-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654123
2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 55866549
2-[[4-(4-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 2033561
2-[[4-(2,3-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1456114
N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456344

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 47058656) is methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)CCSc1nnc(-c2ccccn2)n1-c1ccc(C)cc1C.
What is the InChIKey of methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is RKTPWXZFFFVEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-7-8-16(14(2)12-13)23-18(15-6-4-5-10-20-15)21-22-19(23)26-11-9-17(24)25-3/h4-8,10,12H,9,11H2,1-3H3.
What are the key properties of methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 368.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 47058656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).